NA

ID: ALA4850434

PubChem CID: 164610590

Max Phase: Preclinical

Molecular Formula: C44H55NO9

Molecular Weight: 741.92

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(CC[C@H]2OC(=O)[C@@H]3CCCCN3C(=O)[C@@H](C3CCCCC3)c3cc(OC)c(OC)c(c3)OCC/C=C\COc3cccc2c3)cc1OC

Standard InChI:  InChI=1S/C44H55NO9/c1-48-37-22-20-30(26-38(37)49-2)19-21-36-32-16-13-17-34(27-32)52-24-11-6-12-25-53-40-29-33(28-39(50-3)42(40)51-4)41(31-14-7-5-8-15-31)43(46)45-23-10-9-18-35(45)44(47)54-36/h6,11,13,16-17,20,22,26-29,31,35-36,41H,5,7-10,12,14-15,18-19,21,23-25H2,1-4H3/b11-6-/t35-,36+,41-/m0/s1

Standard InChI Key:  YBURQPQNUVSQHI-GTKPNJOPSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4850434

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 741.92

Molecular Weight (Monoisotopic): 741.3877

AlogP: 8.40

#Rotatable Bonds: 8

Polar Surface Area: 101.99

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 8.02

CX LogD: 8.02

Aromatic Rings: 3

Heavy Atoms: 54

QED Weighted: 0.17

Np Likeness Score: 0.73

References

1. Bauder M, Meyners C, Purder PL, Merz S, Sugiarto WO, Voll AM, Heymann T, Hausch F..  (2021)  Structure-Based Design of High-Affinity Macrocyclic FKBP51 Inhibitors.,  64  (6.0): [PMID:33666419] [10.1021/acs.jmedchem.0c02195]

Source

Source(1):

• Scientific Literature